对离子-π 键强度的光谱测定
Cate S Anstöter1, Joshua P Rogers1, Jan R R Verlet1
1Department of Chemistry , Durham University , Durham DH1 3LE , United Kingdom.
Journal of the American Chemical Society
|April 3, 2019
概括
我们用光电子光谱测量了模拟系统中的离子-π键强度. 与π的相互作用很强,由相关性和静电力驱动.
科学领域:
- 超分子化学
- 化学物理
- 计算化学
背景情况:
- 阴离子-π 键是生物和超分子系统中的关键非价值相互作用.
- 了解-π键强度至关重要,但实验数据有限.
研究的目的:
- 通过实验来确定离子-π 键的内在强度.
- 阐明导致与π相互作用的作用力.
主要方法:
- 化-化复合物的气相光电子光谱.
- 高级电子结构计算.
主要成果:
- 测量出离子-π 键强度为 0.53 eV (51 kJ mol-1).
- 相对应力对相互作用有显著的贡献 (∼40%).
- 静电 (四极离子) 和极化力占剩余的部分.
结论:
- 这项研究提供了对-π键强度的基准测量.
- 这些发现强调了非对应相互作用的相关性的重要性.
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